6-(3-acetylphenyl)-5-cyano-2-methylpyridine-3-carboxylic acid

• ChemBase编号: 468898
• 分子式: C16H12N2O3
• 平均质量: 280.27808
• 单一同位素质量: 280.08479225
• SMILES: c1(c(nc(c(c1)C#N)c1cc(C(=O)C)ccc1)C)C(=O)O
• Canonical SMILES: N#Cc1cc(C(=O)O)c(nc1c1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C16H12N2O3/c1-9-14(16(20)21)7-13(8-17)15(18-9)12-5-3-4-11(6-12)10(2)19/h3-7H,1-2H3,(H,20,21)
• InChIKey: AYLBQIXKUJESOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-acetylphenyl)-5-cyano-2-methylpyridine-3-carboxylic acid
• IUPAC传统名: 6-(3-acetylphenyl)-5-cyano-2-methylpyridine-3-carboxylic acid
• 别名: 6-(3-acetylphenyl)-5-cyano-2-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 3.5431528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.03980162
• LogD (pH = 7.4): -1.3711548
• Log P: 1.9913459
• 摩尔折射率: 76.6374 cm^3
• 极化性: 30.040384 Å^3
• 极化表面积: 91.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.05
• 极化表面积: 91.05 Å^2
• 可自由旋转的化学键: 3